Structure of PDB 8pqe Chain A Binding Site BS01

Receptor Information
>8pqe Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLISDA
AMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPT
LVITEYCCYGDLLNFLRRKRDEFVPYKDFLTLEHLLSFSYQVAKGMAFLA
SKNCIHRDLAARNILLTHGNITKICDRLPVKWMAPESIFNSVYTFESDVW
SYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIM
KTCWDADPDKRPTFKQIVQDIEKQISE
Ligand information
Ligand ID9WU
InChIInChI=1S/C29H29FN10O/c1-4-26(41)36-29(2,22-5-7-24(30)8-6-22)23-15-31-28(32-16-23)39-11-9-38(10-12-39)27-25-13-20(18-40(25)35-19-33-27)21-14-34-37(3)17-21/h4-8,13-19H,1,9-12H2,2-3H3,(H,36,41)/t29-/m0/s1
InChIKeyPVJDYQRJYQAVQX-LJAQVGFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)C=C
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)C=C
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2
FormulaC29 H29 F N10 O
Name~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8pqe Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8pqe Avapritinib-based SAR studies reveal a binding pocket in KIT and PDGFRA
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L595 G596 G598 F600 G601 K602 V603 K623 M624 Y672 C673 G676 L799
Binding residue
(residue number reindexed from 1)		L30 G31 G33 F35 G36 K37 V38 K57 M58 Y106 C107 G110 L165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8pqe, PDBe:8pqe, PDBj:8pqe
PDBsum8pqe
PubMed38167404
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

[Back to BioLiP]